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|
global_
_lib_name ?
_lib_version ?
_lib_update ?
# ------------------------------------------------
#
# --- LIST OF MONOMERS ---
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
MJA MJA '"(3R,5R)-3,5-dihydroxy-7-[(1S,2S,6R,' non-polymer 53 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MJA
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
MJA O15 O OC -0.500 0.000 0.000 0.000
MJA C15 C C 0.000 -1.151 0.336 0.358
MJA O16 O OC -0.500 -1.311 1.346 1.080
MJA C14 C CH2 0.000 -2.343 -0.477 -0.075
MJA H14 H H 0.000 -2.236 -1.501 0.290
MJA H14A H H 0.000 -2.401 -0.485 -1.165
MJA C13 C CH1 0.000 -3.619 0.141 0.502
MJA H13 H H 0.000 -3.679 1.198 0.206
MJA O13 O OH1 0.000 -3.592 0.046 1.927
MJA HO13 H H 0.000 -3.540 -0.884 2.186
MJA C12 C CH2 0.000 -4.837 -0.610 -0.038
MJA H12 H H 0.000 -4.822 -1.638 0.328
MJA H12A H H 0.000 -4.808 -0.613 -1.130
MJA C11 C CH1 0.000 -6.115 0.084 0.438
MJA H11 H H 0.000 -6.088 1.143 0.145
MJA O11 O OH1 0.000 -6.210 -0.014 1.860
MJA HO11 H H 0.000 -6.234 -0.945 2.117
MJA C10 C CH2 0.000 -7.331 -0.591 -0.202
MJA H10 H H 0.000 -7.408 -1.619 0.159
MJA H10A H H 0.000 -7.214 -0.595 -1.288
MJA C9 C CH2 0.000 -8.598 0.179 0.174
MJA H9 H H 0.000 -8.520 1.207 -0.187
MJA H9A H H 0.000 -8.713 0.184 1.260
MJA C1 C CH1 0.000 -9.813 -0.496 -0.466
MJA H1 H H 0.000 -9.878 -0.213 -1.526
MJA C2 C CH1 0.000 -9.678 -2.015 -0.347
MJA H2 H H 0.000 -8.867 -2.356 -1.006
MJA C2M C CH3 0.000 -9.329 -2.373 1.099
MJA H2MB H H 0.000 -9.233 -3.424 1.190
MJA H2MA H H 0.000 -8.413 -1.911 1.367
MJA H2M H H 0.000 -10.097 -2.032 1.744
MJA C3 C C1 0.000 -10.946 -2.715 -0.731
MJA H3 H H 0.000 -10.887 -3.757 -0.997
MJA C4 C C1 0.000 -12.132 -2.134 -0.763
MJA H4 H H 0.000 -13.005 -2.702 -1.039
MJA C4A C C 0.000 -12.259 -0.699 -0.420
MJA C5 C C1 0.000 -13.356 -0.048 -0.761
MJA H5 H H 0.000 -14.173 -0.586 -1.211
MJA C6 C CH1 0.000 -13.482 1.436 -0.533
MJA H6 H H 0.000 -13.869 1.626 0.478
MJA C6M C CH3 0.000 -14.427 2.042 -1.572
MJA H6MB H H 0.000 -14.513 3.085 -1.408
MJA H6MA H H 0.000 -14.043 1.869 -2.544
MJA H6M H H 0.000 -15.383 1.593 -1.487
MJA C7 C CH2 0.000 -12.084 2.053 -0.680
MJA H7 H H 0.000 -12.137 3.135 -0.541
MJA H7A H H 0.000 -11.682 1.834 -1.671
MJA C8 C CH1 0.000 -11.175 1.445 0.387
MJA H8 H H 0.000 -11.572 1.697 1.380
MJA O8 O OH1 0.000 -9.866 2.002 0.255
MJA HO8 H H 0.000 -9.917 2.964 0.334
MJA C8A C CH1 0.000 -11.086 -0.058 0.263
MJA H8A H H 0.000 -11.037 -0.467 1.281
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
MJA O15 n/a C15 START
MJA C15 O15 C14 .
MJA O16 C15 . .
MJA C14 C15 C13 .
MJA H14 C14 . .
MJA H14A C14 . .
MJA C13 C14 C12 .
MJA H13 C13 . .
MJA O13 C13 HO13 .
MJA HO13 O13 . .
MJA C12 C13 C11 .
MJA H12 C12 . .
MJA H12A C12 . .
MJA C11 C12 C10 .
MJA H11 C11 . .
MJA O11 C11 HO11 .
MJA HO11 O11 . .
MJA C10 C11 C9 .
MJA H10 C10 . .
MJA H10A C10 . .
MJA C9 C10 C1 .
MJA H9 C9 . .
MJA H9A C9 . .
MJA C1 C9 C2 .
MJA H1 C1 . .
MJA C2 C1 C3 .
MJA H2 C2 . .
MJA C2M C2 H2M .
MJA H2MB C2M . .
MJA H2MA C2M . .
MJA H2M C2M . .
MJA C3 C2 C4 .
MJA H3 C3 . .
MJA C4 C3 C4A .
MJA H4 C4 . .
MJA C4A C4 C5 .
MJA C5 C4A C6 .
MJA H5 C5 . .
MJA C6 C5 C7 .
MJA H6 C6 . .
MJA C6M C6 H6M .
MJA H6MB C6M . .
MJA H6MA C6M . .
MJA H6M C6M . .
MJA C7 C6 C8 .
MJA H7 C7 . .
MJA H7A C7 . .
MJA C8 C7 C8A .
MJA H8 C8 . .
MJA O8 C8 HO8 .
MJA HO8 O8 . .
MJA C8A C8 H8A .
MJA H8A C8A . END
MJA C1 C8A . ADD
MJA C8A C4A . ADD
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
MJA O16 C15 deloc 1.250 0.020
MJA C15 O15 deloc 1.250 0.020
MJA C14 C15 single 1.510 0.020
MJA C13 C14 single 1.524 0.020
MJA H14 C14 single 1.092 0.020
MJA H14A C14 single 1.092 0.020
MJA O13 C13 single 1.432 0.020
MJA C12 C13 single 1.524 0.020
MJA H13 C13 single 1.099 0.020
MJA HO13 O13 single 0.967 0.020
MJA C11 C12 single 1.524 0.020
MJA H12 C12 single 1.092 0.020
MJA H12A C12 single 1.092 0.020
MJA O11 C11 single 1.432 0.020
MJA C10 C11 single 1.524 0.020
MJA H11 C11 single 1.099 0.020
MJA HO11 O11 single 0.967 0.020
MJA C9 C10 single 1.524 0.020
MJA H10 C10 single 1.092 0.020
MJA H10A C10 single 1.092 0.020
MJA C1 C9 single 1.524 0.020
MJA H9 C9 single 1.092 0.020
MJA H9A C9 single 1.092 0.020
MJA C1 C8A single 1.524 0.020
MJA C2 C1 single 1.524 0.020
MJA H1 C1 single 1.099 0.020
MJA C8A C4A single 1.500 0.020
MJA C8A C8 single 1.524 0.020
MJA H8A C8A single 1.099 0.020
MJA C2M C2 single 1.524 0.020
MJA C3 C2 single 1.510 0.020
MJA H2 C2 single 1.099 0.020
MJA H2M C2M single 1.059 0.020
MJA H2MA C2M single 1.059 0.020
MJA H2MB C2M single 1.059 0.020
MJA C4 C3 double 1.330 0.020
MJA H3 C3 single 1.077 0.020
MJA C4A C4 single 1.475 0.020
MJA H4 C4 single 1.077 0.020
MJA C5 C4A double 1.340 0.020
MJA C6 C5 single 1.510 0.020
MJA H5 C5 single 1.077 0.020
MJA C6M C6 single 1.524 0.020
MJA C7 C6 single 1.524 0.020
MJA H6 C6 single 1.099 0.020
MJA H6M C6M single 1.059 0.020
MJA H6MA C6M single 1.059 0.020
MJA H6MB C6M single 1.059 0.020
MJA C8 C7 single 1.524 0.020
MJA H7 C7 single 1.092 0.020
MJA H7A C7 single 1.092 0.020
MJA O8 C8 single 1.432 0.020
MJA H8 C8 single 1.099 0.020
MJA HO8 O8 single 0.967 0.020
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
MJA O15 C15 O16 123.000 3.000
MJA O15 C15 C14 118.500 3.000
MJA O16 C15 C14 118.500 3.000
MJA C15 C14 H14 109.470 3.000
MJA C15 C14 H14A 109.470 3.000
MJA C15 C14 C13 109.470 3.000
MJA H14 C14 H14A 107.900 3.000
MJA H14 C14 C13 109.470 3.000
MJA H14A C14 C13 109.470 3.000
MJA C14 C13 H13 108.340 3.000
MJA C14 C13 O13 109.470 3.000
MJA C14 C13 C12 109.470 3.000
MJA H13 C13 O13 109.470 3.000
MJA H13 C13 C12 108.340 3.000
MJA O13 C13 C12 109.470 3.000
MJA C13 O13 HO13 109.470 3.000
MJA C13 C12 H12 109.470 3.000
MJA C13 C12 H12A 109.470 3.000
MJA C13 C12 C11 111.000 3.000
MJA H12 C12 H12A 107.900 3.000
MJA H12 C12 C11 109.470 3.000
MJA H12A C12 C11 109.470 3.000
MJA C12 C11 H11 108.340 3.000
MJA C12 C11 O11 109.470 3.000
MJA C12 C11 C10 109.470 3.000
MJA H11 C11 O11 109.470 3.000
MJA H11 C11 C10 108.340 3.000
MJA O11 C11 C10 109.470 3.000
MJA C11 O11 HO11 109.470 3.000
MJA C11 C10 H10 109.470 3.000
MJA C11 C10 H10A 109.470 3.000
MJA C11 C10 C9 111.000 3.000
MJA H10 C10 H10A 107.900 3.000
MJA H10 C10 C9 109.470 3.000
MJA H10A C10 C9 109.470 3.000
MJA C10 C9 H9 109.470 3.000
MJA C10 C9 H9A 109.470 3.000
MJA C10 C9 C1 111.000 3.000
MJA H9 C9 H9A 107.900 3.000
MJA H9 C9 C1 109.470 3.000
MJA H9A C9 C1 109.470 3.000
MJA C9 C1 H1 108.340 3.000
MJA C9 C1 C2 111.000 3.000
MJA C9 C1 C8A 111.000 3.000
MJA H1 C1 C2 108.340 3.000
MJA H1 C1 C8A 108.340 3.000
MJA C2 C1 C8A 111.000 3.000
MJA C1 C2 H2 108.340 3.000
MJA C1 C2 C2M 111.000 3.000
MJA C1 C2 C3 109.470 3.000
MJA H2 C2 C2M 108.340 3.000
MJA H2 C2 C3 108.810 3.000
MJA C2M C2 C3 109.470 3.000
MJA C2 C2M H2MB 109.470 3.000
MJA C2 C2M H2MA 109.470 3.000
MJA C2 C2M H2M 109.470 3.000
MJA H2MB C2M H2MA 109.470 3.000
MJA H2MB C2M H2M 109.470 3.000
MJA H2MA C2M H2M 109.470 3.000
MJA C2 C3 H3 120.000 3.000
MJA C2 C3 C4 120.000 3.000
MJA H3 C3 C4 120.000 3.000
MJA C3 C4 H4 120.000 3.000
MJA C3 C4 C4A 120.000 3.000
MJA H4 C4 C4A 120.000 3.000
MJA C4 C4A C5 120.000 3.000
MJA C4 C4A C8A 120.000 3.000
MJA C5 C4A C8A 120.000 3.000
MJA C4A C5 H5 120.000 3.000
MJA C4A C5 C6 120.500 3.000
MJA H5 C5 C6 120.000 3.000
MJA C5 C6 H6 108.810 3.000
MJA C5 C6 C6M 109.470 3.000
MJA C5 C6 C7 109.470 3.000
MJA H6 C6 C6M 108.340 3.000
MJA H6 C6 C7 108.340 3.000
MJA C6M C6 C7 111.000 3.000
MJA C6 C6M H6MB 109.470 3.000
MJA C6 C6M H6MA 109.470 3.000
MJA C6 C6M H6M 109.470 3.000
MJA H6MB C6M H6MA 109.470 3.000
MJA H6MB C6M H6M 109.470 3.000
MJA H6MA C6M H6M 109.470 3.000
MJA C6 C7 H7 109.470 3.000
MJA C6 C7 H7A 109.470 3.000
MJA C6 C7 C8 111.000 3.000
MJA H7 C7 H7A 107.900 3.000
MJA H7 C7 C8 109.470 3.000
MJA H7A C7 C8 109.470 3.000
MJA C7 C8 H8 108.340 3.000
MJA C7 C8 O8 109.470 3.000
MJA C7 C8 C8A 111.000 3.000
MJA H8 C8 O8 109.470 3.000
MJA H8 C8 C8A 108.340 3.000
MJA O8 C8 C8A 109.470 3.000
MJA C8 O8 HO8 109.470 3.000
MJA C8 C8A H8A 108.340 3.000
MJA C8 C8A C1 111.000 3.000
MJA C8 C8A C4A 109.470 3.000
MJA C1 C8A C4A 109.470 3.000
MJA H8A C8A C1 108.340 3.000
MJA H8A C8A C4A 108.810 3.000
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
MJA var_1 O15 C15 C14 C13 179.693 20.000 3
MJA var_2 C15 C14 C13 C12 175.000 20.000 3
MJA var_3 C14 C13 O13 HO13 -60.046 20.000 1
MJA var_4 C14 C13 C12 C11 -175.029 20.000 3
MJA var_5 C13 C12 C11 C10 174.997 20.000 3
MJA var_6 C12 C11 O11 HO11 -60.044 20.000 1
MJA var_7 C12 C11 C10 C9 -174.953 20.000 3
MJA var_8 C11 C10 C9 C1 -179.977 20.000 3
MJA var_9 C10 C9 C1 C2 41.471 20.000 3
MJA var_10 C9 C1 C8A C8 60.000 20.000 3
MJA var_11 C9 C1 C2 C3 180.000 20.000 3
MJA var_12 C1 C2 C2M H2M 60.017 20.000 3
MJA var_13 C1 C2 C3 C4 -30.000 20.000 1
MJA var_14 C2 C3 C4 C4A 0.000 20.000 1
MJA var_15 C3 C4 C4A C5 150.000 20.000 1
MJA var_16 C4 C4A C5 C6 180.000 20.000 1
MJA var_17 C4A C5 C6 C7 30.000 20.000 1
MJA var_18 C5 C6 C6M H6M 60.053 20.000 3
MJA var_19 C5 C6 C7 C8 -60.000 20.000 3
MJA var_20 C6 C7 C8 C8A 60.000 20.000 3
MJA var_21 C7 C8 O8 HO8 57.557 20.000 1
MJA var_22 C7 C8 C8A C1 90.000 20.000 3
MJA var_23 C8 C8A C4A C4 180.000 20.000 3
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
MJA chir_01 C13 C14 O13 C12 positiv
MJA chir_02 C11 C12 O11 C10 positiv
MJA chir_03 C1 C9 C8A C2 positiv
MJA chir_04 C8A C1 C4A C8 positiv
MJA chir_05 C2 C1 C2M C3 negativ
MJA chir_06 C6 C5 C6M C7 positiv
MJA chir_07 C8 C8A C7 O8 positiv
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
MJA plan-1 C15 0.020
MJA plan-1 O16 0.020
MJA plan-1 O15 0.020
MJA plan-1 C14 0.020
MJA plan-2 C3 0.020
MJA plan-2 C2 0.020
MJA plan-2 C4 0.020
MJA plan-2 H3 0.020
MJA plan-2 H4 0.020
MJA plan-3 C4 0.020
MJA plan-3 C3 0.020
MJA plan-3 C4A 0.020
MJA plan-3 H4 0.020
MJA plan-3 H3 0.020
MJA plan-4 C4A 0.020
MJA plan-4 C8A 0.020
MJA plan-4 C4 0.020
MJA plan-4 C5 0.020
MJA plan-4 H4 0.020
MJA plan-4 H5 0.020
MJA plan-5 C5 0.020
MJA plan-5 C4A 0.020
MJA plan-5 C6 0.020
MJA plan-5 H5 0.020
# ------------------------------------------------------
|
